Students doing undergraduate research with chemistry professor Carol Parish often have the chance to collaborate on projects with scientists in labs across the country and the world. When chemistry major Diomedes Saldana-Greco’s original plan of doing research abroad didn’t pan out, Parish worked with him to find a collaboration that would still allow him to travel in the name of research.

Saldana-Greco, ’10, who had been doing research in Parish’s computational chemistry lab since the spring, was working on a project that involved a computer program called Psi3—a suite of quantum chemical programs which was developed to perform high-accuracy calculations on small to medium-sized molecules efficiently. No one in the lab knew how Psi3 worked, so Parish contacted colleagues at the University of Georgia, where the program was developed. She and the UGA team decided that Saldana-Greco would travel to the University’s Center for Computational Chemistry to learn the ins and outs of Psi3.

“This was a great chance for me to bring something new to the lab as well as to gain more knowledge on multi-reference coupled cluster theory,” said Saldana-Greco, who is also a mathematics minor.

Scientists at the Center for Computational Chemistry develop theoretical and computational methods, using mathematical models, to better understand electron correlation in different chemical systems.

Before he traveled south, Saldana-Greco completed an online tutorial on Psi3, in order to get comfortable with the software, and read publications related to the research project on which he would be a collaborator.

Once he arrived at the Center, Saldana-Greco independently worked through some of the Psi3 processes to familiarize himself with the calculations.

“If something seemed wrong in the code or if I started to have trouble, it was really helpful to be able to just go upstairs and speak with the person who actually wrote the code,” he said. “They would be able to tell me exactly what I was doing wrong.”

Saldana-Greco then joined a team comprised of graduate students and their faculty mentors, who were already at work on a project that utilized Psi3.

When he returned to Richmond for the fall semester of his senior year, Saldana-Greco resumed the project, this time from Parish’s lab. He continues to collaborate, via E-mail, with scientists at the University of Georgia and is sharing his knowledge of Psi3 with the rest of the students in Parish’s lab.

Saldana-Greco will work on the project throughout his senior year and plans to pursue a Ph.D. in theoretical chemistry after graduation.